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625-86-5 molecular structure
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625-86-5 molecular structure
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2,5-dimethylfuran

ChemBase ID: 85851
Molecular Formular: C6H8O
Molecular Mass: 96.12712
Monoisotopic Mass: 96.05751488
SMILES and InChIs

SMILES:
 o1c(ccc1C)C
Canonical SMILES:
 Cc1ccc(o1)C
InChI:
 InChI=1S/C6H8O/c1-5-3-4-6(2)7-5/h3-4H,1-2H3
InChIKey:
 GSNUFIFRDBKVIE-UHFFFAOYSA-N

Cite this record

CBID:85851 http://www.chembase.cn/molecule-85851.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2,5-dimethylfuran
IUPAC Traditional name
2,5-dimethylfuran
Synonyms
2,5-Dimethylfuran
2,5-Dimethylfuran
2,5-二甲基呋喃
CAS Number
625-86-5
EC Number
210-914-3
MDL Number
MFCD00003250
Beilstein Number
106449
PubChem SID
24850381
162072967
24901979
24865135
PubChem CID
12266
Chemspider ID
11763
FEMA ID
4106
Unique Ingredient Identifier
DR5HL9OJ7Y
Wikipedia Title
2,5-Dimethylfuran
Council of Europe Number
2208
Flavis Number
13.029

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
Sigma Aldrich W501905 external link Add to cart W410601 external link Add to cart 177717 external link Add to cart 40290 external link Add to cart
Alfa Aesar A12833 external link Add to cart
Apollo Scientific OR28939 external link Add to cart
Wikipedia 2,5-Dimethylfuran external link
PubChem 12266 external link
Data Source Data ID Price
Sigma Aldrich
W501905 external link Add to cart Please log in.
W410601 external link Add to cart Please log in.
177717 external link Add to cart Please log in.
40290 external link Add to cart Please log in.
Alfa Aesar
A12833 external link Add to cart Please log in.
Apollo Scientific
OR28939 external link Add to cart Please log in.
Data Source Data ID
Wikipedia 2,5-Dimethylfuran external link
PubChem 12266 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors 0  H Donor 0 
LogD (pH = 5.5) 1.512614  LogD (pH = 7.4) 1.512614 
Log P 1.512614  Molar Refractivity 28.8708 cm3
Polarizability 10.719257 Å3 Polar Surface Area 13.14 Å2
Rotatable Bonds 0  Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Pharmacology Properties Product Information Bioassay(PubChem)
Solubility
Insoluble in water expand Show data source
Apperance
Liquid expand Show data source
Melting Point
-62 °C(lit.) expand Show data source
-62°C expand Show data source
-62 °C expand Show data source
-62°C expand Show data source
Boiling Point
91-93°C expand Show data source
92-93°C expand Show data source
92-94 °C(lit.) expand Show data source
92–94 °C expand Show data source
Flash Point
1°C expand Show data source
-1 °C expand Show data source
1°C(33°F) expand Show data source
44.6 °F expand Show data source
7 °C expand Show data source
Auto Ignition Point
285.85 expand Show data source
Density
0.8897 g/cm3 expand Show data source
0.903 expand Show data source
0.903 g/mL at 25 °C(lit.) expand Show data source
0.905 g/mL at 20 °C expand Show data source
Refractive Index
1.44 - 1.442 expand Show data source
1.4410 expand Show data source
n20/D 1.441(lit.) expand Show data source
n20/D 1.443 expand Show data source
Vapor Density
3.31 (vs air) expand Show data source
Storage Warning
Highly Flammable/Harmful/Store under Argon expand Show data source
RTECS
LU0875000 expand Show data source
European Hazard Symbols
Flammable Flammable (F) expand Show data source
X expand Show data source
Harmful Harmful (Xn) expand Show data source
UN Number
1993 expand Show data source
UN3271 expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Hazard Class
3 expand Show data source
Packing Group
2 expand Show data source
II expand Show data source
Risk Statements
11-22 expand Show data source
11-22-36/37/38-43 expand Show data source
Safety Statements
16 expand Show data source
9-16-23-24-26-33-37 expand Show data source
TSCA Listed
是 expand Show data source
GHS Pictograms
GHS02 expand Show data source
GHS06 expand Show data source
GHS07 expand Show data source
GHS Signal Word
Danger expand Show data source
Main Hazard
Very flammable, harmful expand Show data source
GHS Hazard statements
H225-H301-H315-H319-H317-H335 expand Show data source
H225-H302 expand Show data source
GHS Precautionary statements
P210 expand Show data source
P210-P301+P310-P303+P361+P353-P305+P351+P338-P405-P501A expand Show data source
Personal Protective Equipment
Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter expand Show data source
RID/ADR
UN 1993 3/PG 2 expand Show data source
Allergens
no known allergens expand Show data source
Purity
≥97.0% (GC) expand Show data source
≥99% expand Show data source
98+% expand Show data source
99% expand Show data source
Grade
Kosher expand Show data source
NI expand Show data source
purum expand Show data source
Empirical Formula (Hill Notation)
C6H8O expand Show data source

DETAILS

DETAILS

Wikipedia Wikipedia Sigma Aldrich Sigma Aldrich
Wikipedia.org - 2,5-Dimethylfuran external link
Sigma Aldrich - 177717 external link
Packaging
25, 100 mL in glass bottle
Sigma Aldrich - 40290 external link
Caution
may discolor on storage

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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